TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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Error in printing solute keywords in key file #143

Closed zjing7 closed 9 months ago

zjing7 commented 9 months ago

There is an error when running analyze with a key file that contains solute keywords

At line 180 of file /usr/local/tinker/source/ksolv.f (unit = 6, file = 'stdout')
Fortran runtime error: Expected INTEGER for item 5 in formatted transfer, got REAL
(6x,i6,7x,3f12.4)
    ^

https://github.com/TinkerTools/tinker/blob/7855bc814dc337a0e58e2495bf987d8019eafc05/source/ksolv.f#L181C43-L181C43

There are now four variables pbrd,csrd,gkrd,snek, but only three specifiers for floats format (6x,i6,7x,3f12.4)

jayponder commented 9 months ago

This is now fixed, and the patched version has been pushed to GitHub.